methyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate

C6H7N2O3+ — CID 123343306

IUPACmethyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate
SMILESCOC(=O)c1c[nH]cc[n+]1=O
InChIInChI=1S/C6H6N2O3/c1-11-6(9)5-4-7-2-3-8(5)10/h2-4H,1H3/p+1
InChIKeyCIUKURCCGJYLJO-UHFFFAOYSA-O
MW155.13 g/mol
LogP-0.28
Rot. Bonds1

About methyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate

methyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate (PubChem CID 123343306) has the molecular formula C6H7N2O3+ and a molecular weight of 155.13 g/mol. Its IUPAC name is methyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate
PubChem CID123343306
Molecular FormulaC6H7N2O3+
Molecular Weight155.13 g/mol
Exact Mass155.05
IUPAC Namemethyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate
SMILESCOC(=O)c1c[nH]cc[n+]1=O
InChIInChI=1S/C6H6N2O3/c1-11-6(9)5-4-7-2-3-8(5)10/h2-4H,1H3/p+1
InChIKeyCIUKURCCGJYLJO-UHFFFAOYSA-O
XLogP-0.28
TPSA65.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 1H-pyrrole-3-carboxylate
CID 169144888
methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate
CID 840352
methyl 4-[(2-methoxycarbonyl-1-oxidopyridin-1-ium-4-yl)disulfanyl]-1-oxidopyridin-1-ium-2-carboxylate
CID 20587328
methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate
CID 66410051
methyl 3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 12848812
ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium
CID 160932383
methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate
CID 118860307
methyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 119084145
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate
CID 116880364
methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate
CID 6957297
methyl 5-methyl-1H-pyrrole-3-carboxylate
CID 3831101

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate?
The IUPAC name of methyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate (CID 123343306) is methyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate?
The canonical SMILES for methyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate is COC(=O)c1c[nH]cc[n+]1=O.
What is the InChIKey of methyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate?
The InChIKey is CIUKURCCGJYLJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6N2O3/c1-11-6(9)5-4-7-2-3-8(5)10/h2-4H,1H3/p+1.
What are the key properties of methyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate?
methyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate has a molecular weight of 155.13 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate is sourced from PubChem (CID 123343306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).